Task 38627789

Name p38_2_A27_A31_r0_1-QUICO_ATM_GAFF2_NAGL_p38_2-4-6-RND0101_0
Workunit 31577597
Created 24 Apr 2026, 13:19:55 UTC
Sent 24 Apr 2026, 13:20:30 UTC
Report deadline 29 Apr 2026, 13:20:30 UTC
Received 24 Apr 2026, 21:58:55 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629717
Run time 2 hours 34 min 38 sec
CPU time 2 hours 33 min 39 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 28,392.26 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 666.86 MB
Peak swap size 13.01 GB
Peak disk usage 3.06 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
14:24:24 (220632): wrapper (7.9.26016): starting
14:24:24 (220632): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A31_0.pdb
QB_A27_A31_0.xml
QB_A27_A31.inpcrd
QB_A27_A31_input.yaml
QB_A27_A31.pdb
QB_A27_A31.prmtop
QB_A27_A31_sys.xml
run.bat
run.sh
14:24:26 (220632): Library/usr/bin/tar.exe exited; CPU time 0.046875
14:24:26 (220632): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
  WARNING: The script pyaml.exe is installed in 'C:\ProgramData\BOINC\slots\25\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
  WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'C:\ProgramData\BOINC\slots\25\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
16:58:03 (220632): C:/Windows/system32/cmd.exe exited; CPU time 9219.281250
16:58:03 (220632): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 215814113 bytes.
Dumping objects ->
{3835311} normal block at 0x000001C6299ABED0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835300} normal block at 0x000001C6299ABF40, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835289} normal block at 0x000001C6299AC480, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835278} normal block at 0x000001C6299AC9C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835267} normal block at 0x000001C6299AC950, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835236} normal block at 0x000001C62994F1B0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835225} normal block at 0x000001C6299B0700, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
..\api\boinc_api.cpp(309) : {3835222} normal block at 0x000001C627D1E150, 8 bytes long.
 Data: <  y)&#198;   > 00 00 79 29 C6 01 00 00 
{3834575} normal block at 0x000001C6299B0D30, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x000001C627D1D9D0, 8 bytes long.
 Data: < h&#162;)&#198;   > 80 68 A2 29 C6 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001C627D11500, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001C627D12810, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000001C627D27BE0, 16 bytes long.
 Data: <&#200;&#137;&#210;'&#198;           > C8 89 D2 27 C6 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001C627D27DC0, 16 bytes long.
 Data: <&#160;&#137;&#210;'&#198;           > A0 89 D2 27 C6 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001C627D20390, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000001C627D281D0, 16 bytes long.
 Data: <x&#137;&#210;'&#198;           > 78 89 D2 27 C6 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001C627D28040, 16 bytes long.
 Data: <P&#137;&#210;'&#198;           > 50 89 D2 27 C6 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001C627D276E0, 16 bytes long.
 Data: <(&#137;&#210;'&#198;           > 28 89 D2 27 C6 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001C627D27EB0, 16 bytes long.
 Data: < &#137;&#210;'&#198;           > 00 89 D2 27 C6 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001C627D25190, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000001C627D284F0, 16 bytes long.
 Data: <h&#250;&#208;'&#198;           > 68 FA D0 27 C6 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001C627D1FB50, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000001C627D284A0, 16 bytes long.
 Data: <@&#250;&#208;'&#198;           > 40 FA D0 27 C6 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001C627D27A50, 16 bytes long.
 Data: < &#250;&#208;'&#198;           > 18 FA D0 27 C6 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001C627D27E60, 16 bytes long.
 Data: <&#240;&#249;&#208;'&#198;           > F0 F9 D0 27 C6 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001C627D279B0, 16 bytes long.
 Data: <&#200;&#249;&#208;'&#198;           > C8 F9 D0 27 C6 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C627D27CD0, 16 bytes long.
 Data: <&#160;&#249;&#208;'&#198;           > A0 F9 D0 27 C6 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001C627D277D0, 16 bytes long.
 Data: <x&#249;&#208;'&#198;           > 78 F9 D0 27 C6 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001C627D20090, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000001C627D28180, 16 bytes long.
 Data: <P&#249;&#208;'&#198;           > 50 F9 D0 27 C6 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001C627D0F950, 320 bytes long.
 Data: <  &#210;'&#198;     &#210;'&#198;   > 80 81 D2 27 C6 01 00 00 90 00 D2 27 C6 01 00 00 
{276} normal block at 0x000001C627D28400, 16 bytes long.
 Data: <&#224; &#210;'&#198;           > E0 88 D2 27 C6 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001C627D27A00, 16 bytes long.
 Data: <&#184; &#210;'&#198;           > B8 88 D2 27 C6 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001C627D20450, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000001C627D28450, 16 bytes long.
 Data: <  &#210;'&#198;           > 90 88 D2 27 C6 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001C627D20030, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000001C627D27AA0, 16 bytes long.
 Data: <&#216;&#135;&#210;'&#198;           > D8 87 D2 27 C6 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001C627D28220, 16 bytes long.
 Data: <&#176;&#135;&#210;'&#198;           > B0 87 D2 27 C6 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001C627D28310, 16 bytes long.
 Data: < &#135;&#210;'&#198;           > 88 87 D2 27 C6 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001C627D27D70, 16 bytes long.
 Data: <`&#135;&#210;'&#198;           > 60 87 D2 27 C6 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C627D278C0, 16 bytes long.
 Data: <8&#135;&#210;'&#198;           > 38 87 D2 27 C6 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001C627D27780, 16 bytes long.
 Data: < &#135;&#210;'&#198;           > 10 87 D2 27 C6 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001C627D283B0, 16 bytes long.
 Data: < R&#210;'&#198;           > 00 52 D2 27 C6 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001C627D25200, 40 bytes long.
 Data: <&#176;&#131;&#210;'&#198;   &#176;&#241;&#148;)&#198;   > B0 83 D2 27 C6 01 00 00 B0 F1 94 29 C6 01 00 00 
{262} normal block at 0x000001C627D27960, 16 bytes long.
 Data: <&#240;&#134;&#210;'&#198;           > F0 86 D2 27 C6 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001C627D27730, 16 bytes long.
 Data: <&#200;&#134;&#210;'&#198;           > C8 86 D2 27 C6 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001C627D20150, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000001C627D27910, 16 bytes long.
 Data: <&#160;&#134;&#210;'&#198;           > A0 86 D2 27 C6 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001C627D286A0, 992 bytes long.
 Data: < y&#210;'&#198;   P &#210;'&#198;   > 10 79 D2 27 C6 01 00 00 50 01 D2 27 C6 01 00 00 
{94} normal block at 0x000001C627D1F850, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000001C627D1DF70, 16 bytes long.
 Data: <&#160;T&#210;'&#198;           > A0 54 D2 27 C6 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001C627D254A0, 40 bytes long.
 Data: <p&#223;&#209;'&#198;   P&#248;&#209;'&#198;   > 70 DF D1 27 C6 01 00 00 50 F8 D1 27 C6 01 00 00 
{71} normal block at 0x000001C627D1D7F0, 16 bytes long.
 Data: < &#234;V&#243;&#246;           > 80 EA 56 F3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001C627D1E100, 16 bytes long.
 Data: <@&#233;V&#243;&#246;           > 40 E9 56 F3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001C627D1E2E0, 16 bytes long.
 Data: <&#248;WS&#243;&#246;           > F8 57 53 F3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001C627D1DDE0, 16 bytes long.
 Data: <&#216;WS&#243;&#246;           > D8 57 53 F3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001C627D1DB10, 16 bytes long.
 Data: <P S&#243;&#246;           > 50 04 53 F3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001C627D1DD40, 16 bytes long.
 Data: <0 S&#243;&#246;           > 30 04 53 F3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001C627D1DC50, 16 bytes long.
 Data: <&#224; S&#243;&#246;           > E0 02 53 F3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001C627D1D3E0, 16 bytes long.
 Data: <  S&#243;&#246;           > 10 04 53 F3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001C627D1D700, 16 bytes long.
 Data: <p S&#243;&#246;           > 70 04 53 F3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001C627D1D980, 16 bytes long.
 Data: < &#192;Q&#243;&#246;           > 18 C0 51 F3 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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